Compound Detail
CHEMBL342111
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COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC3(CC2)C(=O)Oc2ccccc23)C1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL342111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAFUDJXOIRWNFS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
3.53
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.83 | 5.83 | 1490.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.81 | 5.81 | 1560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 4.5 | nM | 8.35 | In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1B adrenergic receptor | Ki | = | 1490.0 | nM | 5.83 | In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... | 10579841 |
| Alpha-1D adrenergic receptor | Ki | = | 1560.0 | nM | 5.81 | In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... | 10579841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579841 | 10.1021/jm990201h | Alpha-1A adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1B adrenergic receptor | 1 |
| 10579841 | 10.1021/jm990201h | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine